(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride

C29H39Cl2N3O — CID 6437831

IUPAC(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride
SMILESCN[C@@H](C)[C@@H](O)c1ccccc1.Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.Cl
InChIInChI=1S/C19H22N2.C10H15NO.2ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;1-8(11-2)10(12)9-6-4-3-5-7-9;;/h2-3,6-12H,4-5,13-15H2,1H3;3-8,10-12H,1-2H3;2*1H/b18-11+;;;/t;8-,10+;;/m.0../s1
InChIKeyCNBCKNGTUYBXON-PLLJCRPXSA-N
MW516.56 g/mol
LogP6.09
Rot. Bonds7

About (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride

(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride (PubChem CID 6437831) has the molecular formula C29H39Cl2N3O and a molecular weight of 516.56 g/mol. Its IUPAC name is (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride.

Molecular Properties

Compound Name(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride
PubChem CID6437831
Molecular FormulaC29H39Cl2N3O
Molecular Weight516.56 g/mol
Exact Mass515.25
IUPAC Name(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride
SMILESCN[C@@H](C)[C@@H](O)c1ccccc1.Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.Cl
InChIInChI=1S/C19H22N2.C10H15NO.2ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;1-8(11-2)10(12)9-6-4-3-5-7-9;;/h2-3,6-12H,4-5,13-15H2,1H3;3-8,10-12H,1-2H3;2*1H/b18-11+;;;/t;8-,10+;;/m.0../s1
InChIKeyCNBCKNGTUYBXON-PLLJCRPXSA-N
XLogP6.09
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride?
The IUPAC name of (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride (CID 6437831) is (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride.
What is the SMILES notation for (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride?
The canonical SMILES for (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride is CN[C@@H](C)[C@@H](O)c1ccccc1.Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.Cl.
What is the InChIKey of (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride?
The InChIKey is CNBCKNGTUYBXON-PLLJCRPXSA-N. The full InChI is InChI=1S/C19H22N2.C10H15NO.2ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;1-8(11-2)10(12)9-6-4-3-5-7-9;;/h2-3,6-12H,4-5,13-15H2,1H3;3-8,10-12H,1-2H3;2*1H/b18-11+;;;/t;8-,10+;;/m.0../s1.
What are the key properties of (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride?
(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride has a molecular weight of 516.56 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dihydrochloride is sourced from PubChem (CID 6437831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).